ML4Chem is an open-source machine learning library for chemistry and materials science. It provides an extendable platform to develop and deploy machine learning models and pipelines and is targeted to the non-expert and expert users. ML4Chem follows user-experience design and offers the needed tools to go from data preparation to inference. Here we introduce its atomistic module for the implementation, deployment, and reproducibility of atom-centered models. This module is composed of six core building blocks: data, featurization, models, model optimization, inference, and visualization. We present their functionality and easiness of use with demonstrations utilizing neural networks and kernel ridge regression algorithms.

Quantum chemistry must evolve if it wants to fully leverage the benefits of the internet age, where the worldwide web offers a vast tapestry of tools that enable users to communicate and interact with complex data at the speed and convenience of a button press. The Open Chemistry project has developed an open-source framework that offers an end-to-end solution for producing, sharing, and visualizing quantum chemical data interactively on the web using an array of modern tools and approaches. These tools build on some of the best open-source community projects such as Jupyter for interactive online notebooks, coupled with 3D accelerated visualization, state-of-the-art computational chemistry codes including NWChem and Psi4, and emerging machine learning and data mining tools such as ChemML and ANI. They offer flexible formats to import and export data, along with approaches to compare computational and experimental data.